1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride

C26H39ClN4O2 — CID 45261955

IUPAC1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride
SMILESCC(C)Oc1ccccc1N1CCN(Cc2ccc(CCN3CCCCC3=O)n2C)CC1.Cl
InChIInChI=1S/C26H38N4O2.ClH/c1-21(2)32-25-9-5-4-8-24(25)29-18-16-28(17-19-29)20-23-12-11-22(27(23)3)13-15-30-14-7-6-10-26(30)31;/h4-5,8-9,11-12,21H,6-7,10,13-20H2,1-3H3;1H
InChIKeyGBDIAOVMQVSMRO-UHFFFAOYSA-N
MW475.08 g/mol
LogP4.11
Rot. Bonds8

About 1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride

1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride (PubChem CID 45261955) has the molecular formula C26H39ClN4O2 and a molecular weight of 475.08 g/mol. Its IUPAC name is 1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride
PubChem CID45261955
Molecular FormulaC26H39ClN4O2
Molecular Weight475.08 g/mol
Exact Mass474.28
IUPAC Name1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride
SMILESCC(C)Oc1ccccc1N1CCN(Cc2ccc(CCN3CCCCC3=O)n2C)CC1.Cl
InChIInChI=1S/C26H38N4O2.ClH/c1-21(2)32-25-9-5-4-8-24(25)29-18-16-28(17-19-29)20-23-12-11-22(27(23)3)13-15-30-14-7-6-10-26(30)31;/h4-5,8-9,11-12,21H,6-7,10,13-20H2,1-3H3;1H
InChIKeyGBDIAOVMQVSMRO-UHFFFAOYSA-N
XLogP4.11
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.08
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride?
The IUPAC name of 1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride (CID 45261955) is 1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride.
What is the SMILES notation for 1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride?
The canonical SMILES for 1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride is CC(C)Oc1ccccc1N1CCN(Cc2ccc(CCN3CCCCC3=O)n2C)CC1.Cl.
What is the InChIKey of 1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride?
The InChIKey is GBDIAOVMQVSMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2.ClH/c1-21(2)32-25-9-5-4-8-24(25)29-18-16-28(17-19-29)20-23-12-11-22(27(23)3)13-15-30-14-7-6-10-26(30)31;/h4-5,8-9,11-12,21H,6-7,10,13-20H2,1-3H3;1H.
What are the key properties of 1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride?
1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride has a molecular weight of 475.08 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride is sourced from PubChem (CID 45261955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).